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16957-90-7 molecular structure
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3-(chloromethyl)-2-methyl-1-benzothiophene

ChemBase ID: 812682
Molecular Formular: C10H9ClS
Molecular Mass: 196.69646
Monoisotopic Mass: 196.01134897
SMILES and InChIs

SMILES:
s1c(c(c2ccccc12)CCl)C
Canonical SMILES:
ClCc1c(C)sc2c1cccc2
InChI:
InChI=1S/C10H9ClS/c1-7-9(6-11)8-4-2-3-5-10(8)12-7/h2-5H,6H2,1H3
InChIKey:
DYXSRRSEVMRNPQ-UHFFFAOYSA-N

Cite this record

CBID:812682 http://www.chembase.cn/molecule-812682.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(chloromethyl)-2-methyl-1-benzothiophene
IUPAC Traditional name
3-(chloromethyl)-2-methyl-1-benzothiophene
Synonyms
3-CHLOROMETHYL-2-METHYLBENZOTHIOPHENE
CAS Number
16957-90-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33138 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O33138 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0823736  LogD (pH = 7.4) 4.0823736 
Log P 4.0823736  Molar Refractivity 54.3213 cm3
Polarizability 21.90891 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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